Work package 6: MODELLING AND SIMULATIONS
The accuracy and applicability of computational tools to model and simulate complex systems (ranging over biological systems, chemical engineering to production lines) has increased significantly during the last decade as a result of the increased computational power available to handle big data.
This WP brings together a critical mass with computational competences spanning over a wide range, from classical multivariate data analysis (MVA) and molecular dynamics (MD) simulations (mechanical/quantum) over discrete element, finite element and finite volume methods to physiology-based pharmacokinetic (PBPK) modeling. Our mission is to enable mechanistic insights into complex processes (membrane transport, formulation pathways, production line), visualize molecular interactions (important for crystallization, permeation, solubilization etc.), and facilitate e.g. 3D representation, images as well as templates, for e.g. 3D cell culture production or 3D printed dosage forms.